# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gnp-ab-1-4-dimer_mo
_database_code_depnum_ccdc_archive 'CCDC 1986334'
loop_
_audit_author_name
_audit_author_address
'Abhishek Singh'
;Indian Institute of technology Bombay
India
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
4,4'-(butane-1,4-diylbis(azanediyl))bis(3-methoxycyclobut-3-ene-1,2-dione)
_chemical_name_systematic        Sq-1,4-dimer
_chemical_formula_moiety         'C7 H8 N O3'
_chemical_formula_sum            'C14 H16 N2 O6'
_chemical_formula_weight         154.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4828(16)
_cell_length_b                   12.528(2)
_cell_length_c                   6.6496(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.535(16)
_cell_angle_gamma                90
_cell_volume                     706.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1215
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.5550
_cell_measurement_theta_min      2.8890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.0411
_exptl_crystal_size_mid          0.0321
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2742
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.958
_diffrn_reflns_theta_max         24.957
_diffrn_reflns_theta_min         2.902
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  69.50   0.50    8.00    --  -20.00   0.00  36.00  359
  2  ω    -70.00 -36.00   0.50    8.00    --  -20.00 -72.00 -36.00   68
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0477730000
_diffrn_orient_matrix_UB_12      0.0424282000
_diffrn_orient_matrix_UB_13      -0.0385813000
_diffrn_orient_matrix_UB_21      0.0099960000
_diffrn_orient_matrix_UB_22      -0.0186373000
_diffrn_orient_matrix_UB_23      -0.0993259000
_diffrn_orient_matrix_UB_31      -0.0680032000
_diffrn_orient_matrix_UB_32      -0.0325303000
_diffrn_orient_matrix_UB_33      0.0066367000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                865
_reflns_number_total             1223
_reflns_odcompleteness_completeness 88.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0954
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1908P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6587(3) 0.6361(2) 0.3045(4) 0.0290(8) Uani 1 1 d . . . . .
O2 O 0.5132(3) 0.62873(17) 0.7593(4) 0.0284(8) Uani 1 1 d . . . . .
O3 O 0.1603(3) 0.6168(2) 0.5378(4) 0.0326(9) Uani 1 1 d . . . . .
N4 N 0.3166(4) 0.6234(2) 0.0965(5) 0.0247(9) Uani 1 1 d . . . . .
H4 H 0.385026 0.627013 0.000994 0.030 Uiso 1 1 calc R . . . .
C2 C 0.5192(4) 0.6313(2) 0.3839(6) 0.0208(9) Uani 1 1 d . . . . .
C5 C 0.3694(4) 0.6244(2) 0.2846(6) 0.0223(9) Uani 1 1 d . . . . .
C3 C 0.4595(4) 0.6281(2) 0.5837(6) 0.0241(10) Uani 1 1 d . . . . .
C7 C 0.0860(4) 0.5026(3) 0.0381(5) 0.0263(10) Uani 1 1 d . . . . .
H7A H 0.095626 0.473468 0.176474 0.032 Uiso 1 1 calc R . . . .
H7B H 0.151053 0.457967 -0.048824 0.032 Uiso 1 1 calc R . . . .
C4 C 0.2948(4) 0.6219(3) 0.4833(6) 0.0243(9) Uani 1 1 d . . . . .
C6 C 0.1473(4) 0.6163(3) 0.0384(6) 0.0261(10) Uani 1 1 d . . . . .
H6A H 0.129279 0.647156 -0.097799 0.031 Uiso 1 1 calc R . . . .
H6B H 0.086956 0.659460 0.133140 0.031 Uiso 1 1 calc R . . . .
C1 C 0.7883(4) 0.6673(4) 0.4437(6) 0.0382(11) Uani 1 1 d . . . . .
H1A H 0.886420 0.634385 0.401974 0.057 Uiso 1 1 calc GR . . . .
H1B H 0.766024 0.643303 0.579830 0.057 Uiso 1 1 calc GR . . . .
H1C H 0.799471 0.745147 0.442841 0.057 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.318(4) . ?
O1 C1 1.458(4) . ?
O2 C3 1.235(4) . ?
O3 C4 1.213(4) . ?
N4 H4 0.8800 . ?
N4 C5 1.310(5) . ?
N4 C6 1.473(5) . ?
C2 C5 1.409(5) . ?
C2 C3 1.443(5) . ?
C5 C4 1.491(5) . ?
C3 C4 1.524(5) . ?
C7 C7 1.525(7) 3_565 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.516(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 115.0(3) . . ?
C5 N4 H4 118.7 . . ?
C5 N4 C6 122.6(3) . . ?
C6 N4 H4 118.7 . . ?
O1 C2 C5 128.5(3) . . ?
O1 C2 C3 136.7(3) . . ?
C5 C2 C3 94.8(3) . . ?
N4 C5 C2 135.4(3) . . ?
N4 C5 C4 134.9(3) . . ?
C2 C5 C4 89.7(3) . . ?
O2 C3 C2 137.8(4) . . ?
O2 C3 C4 135.0(3) . . ?
C2 C3 C4 87.2(3) . . ?
C7 C7 H7A 109.4 3_565 . ?
C7 C7 H7B 109.4 3_565 . ?
H7A C7 H7B 108.0 . . ?
C6 C7 C7 111.4(3) . 3_565 ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
O3 C4 C5 135.0(4) . . ?
O3 C4 C3 136.7(4) . . ?
C5 C4 C3 88.3(3) . . ?
N4 C6 C7 112.8(3) . . ?
N4 C6 H6A 109.0 . . ?
N4 C6 H6B 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C5 N4 -2.3(6) . . . . ?
O1 C2 C5 C4 179.3(3) . . . . ?
O1 C2 C3 O2 0.3(7) . . . . ?
O1 C2 C3 C4 -179.1(4) . . . . ?
O2 C3 C4 O3 1.0(6) . . . . ?
O2 C3 C4 C5 -178.7(4) . . . . ?
N4 C5 C4 O3 1.2(6) . . . . ?
N4 C5 C4 C3 -179.1(3) . . . . ?
C2 C5 C4 O3 179.6(4) . . . . ?
C2 C5 C4 C3 -0.7(2) . . . . ?
C2 C3 C4 O3 -179.6(4) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C5 N4 C6 C7 -82.9(4) . . . . ?
C5 C2 C3 O2 178.6(4) . . . . ?
C5 C2 C3 C4 -0.7(2) . . . . ?
C3 C2 C5 N4 179.1(3) . . . . ?
C3 C2 C5 C4 0.7(2) . . . . ?
C7 C7 C6 N4 -175.6(3) 3_565 . . . ?
C6 N4 C5 C2 -179.2(3) . . . . ?
C6 N4 C5 C4 -1.5(5) . . . . ?
C1 O1 C2 C5 166.5(3) . . . . ?
C1 O1 C2 C3 -15.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.996
_oxdiff_exptl_absorpt_empirical_full_min 0.739
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/ACN/CHCl3'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sq12
_database_code_depnum_ccdc_archive 'CCDC 1986336'
loop_
_audit_author_name
_audit_author_address
'Abhishek Singh'
;Indian Institute of technology Bombay
India
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
4,4'-(ethane-1,2-diylbis(azanediyl))bis(3-hydroxycyclobut-3-ene-1,2-dione)
_chemical_name_systematic        Sq-12-dimer-hydrate
_chemical_formula_moiety         '2(C10 H7 N2 O6), 2(H2 O)'
_chemical_formula_sum            'C20 H18 N4 O14'
_chemical_formula_weight         538.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H10 O6 N2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8489(4)
_cell_length_b                   15.6629(4)
_cell_length_c                   11.8621(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.465(2)
_cell_angle_gamma                90
_cell_volume                     2197.44(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11352
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      29.8290
_cell_measurement_theta_min      3.4480
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.710
_diffrn_reflns_theta_min         3.441
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -16.00 23.00 0.50 10.00 -- 4.17-101.00 69.00 78 2 ω -18.00 7.00 0.50 10.00 -- -4.95-101.00 69.00 50 3 ω -23.00 29.00 0.50 10.00 -- -4.95 -99.00 30.00 104 4 ω -23.00 29.00 0.50 10.00 -- -4.95 -99.00 -90.00 104 5 ω -23.00 38.00 0.50 10.00 -- 4.17 -99.00-180.00 122 6 ω -23.00 37.00 0.50 10.00 -- 4.17 -99.00-120.00 120 7 ω -20.00 21.00 0.50 10.00 -- -4.95 -99.00-150.00 82 8 ω 17.00 42.00 0.50 10.00 -- 4.17 37.00-150.00 50 9 ω -5.00 20.00 0.50 10.00 -- -4.95 37.00-150.00 50'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0492948000
_diffrn_orient_matrix_UB_12      -0.0229607000
_diffrn_orient_matrix_UB_13      0.0126461000
_diffrn_orient_matrix_UB_21      -0.0335037000
_diffrn_orient_matrix_UB_22      0.0365574000
_diffrn_orient_matrix_UB_23      -0.0133133000
_diffrn_orient_matrix_UB_31      -0.0069302000
_diffrn_orient_matrix_UB_32      -0.0136351000
_diffrn_orient_matrix_UB_33      -0.0570066000
_diffrn_oxdiff_digest_frames     
;
0103ab17b34419d209a2a7bcf1675077cc00026d9df
;
_diffrn_oxdiff_digest_hkl        
;
01b2d198b81d84ab9be174b402798460fdc3fd
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4422
_reflns_number_total             5740
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+0.8678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O00B(H00E,H00J), O00E(H00K,H00L)
2.b Secondary CH2 refined with riding coordinates:
 C00Y(H00A,H00B), C00Z(H00C,H00D), C011(H01A,H01B), C012(H01C,H01D)
2.c Aromatic/amide H refined with riding coordinates:
 N00F(H00F), N00G(H00G), N00H(H00H), N00I(H00I)
2.d Idealised tetrahedral OH refined as rotating group:
 O004(H004), O007(H007)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O -0.15504(9) 0.24057(7) 0.94563(9) 0.0198(2) Uani 1 1 d . . . . .
O002 O 0.08889(9) 0.66920(7) 0.82842(10) 0.0218(2) Uani 1 1 d . . . . .
O003 O 0.66443(10) 0.92205(7) 0.59052(10) 0.0233(3) Uani 1 1 d . . . . .
O004 O 0.04815(10) 0.10665(7) 0.88531(10) 0.0227(3) Uani 1 1 d . . . . .
H004 H -0.011876 0.082479 0.895040 0.034 Uiso 1 1 calc GR . . . .
O005 O 0.07032(10) 0.35068(7) 0.67051(10) 0.0238(3) Uani 1 1 d . . . . .
O006 O 0.47839(10) 0.77829(7) 0.51457(10) 0.0226(3) Uani 1 1 d . . . . .
O007 O 0.45796(10) 1.04354(7) 0.67376(10) 0.0218(3) Uani 1 1 d . . . . .
H007 H 0.520720 1.064991 0.685332 0.033 Uiso 1 1 calc GR . . . .
O008 O 0.42862(10) 0.79930(8) 0.78415(10) 0.0240(3) Uani 1 1 d . . . . .
O009 O 0.03487(10) 0.39126(7) 0.97092(11) 0.0259(3) Uani 1 1 d . . . . .
O00A O 0.34406(10) 0.60071(7) 0.81049(11) 0.0255(3) Uani 1 1 d . . . . .
O00B O 0.13599(11) 0.51406(8) 0.84994(11) 0.0278(3) Uani 1 1 d . . . . .
H00E H 0.109046 0.564336 0.850777 0.042 Uiso 1 1 d G . . . .
H00J H 0.102098 0.487539 0.900487 0.042 Uiso 1 1 d G . . . .
O00C O 0.14229(11) 0.54150(8) 0.57962(11) 0.0273(3) Uani 1 1 d . . . . .
O00D O 0.40227(11) 0.47803(8) 0.58709(12) 0.0312(3) Uani 1 1 d . . . . .
O00E O 0.34891(12) 0.63000(9) 0.53006(13) 0.0344(3) Uani 1 1 d . . . . .
H00K H 0.389888 0.588043 0.552530 0.052 Uiso 1 1 d G . . . .
H00L H 0.394507 0.671829 0.528665 0.052 Uiso 1 1 d G . . . .
N00F N 0.27533(11) 0.90128(8) 0.59288(11) 0.0180(3) Uani 1 1 d . . . . .
H00F H 0.240838 0.859793 0.558058 0.022 Uiso 1 1 calc R . . . .
N00G N 0.16473(11) 0.86273(8) 0.80311(11) 0.0189(3) Uani 1 1 d . . . . .
H00G H 0.094074 0.861748 0.815902 0.023 Uiso 1 1 calc R . . . .
N00H N 0.22715(12) 0.26186(9) 0.89093(12) 0.0214(3) Uani 1 1 d . . . . .
H00H H 0.262427 0.307060 0.914421 0.026 Uiso 1 1 calc R . . . .
N00I N 0.33359(12) 0.29087(9) 0.67050(12) 0.0219(3) Uani 1 1 d . . . . .
H00I H 0.405843 0.291620 0.666777 0.026 Uiso 1 1 calc R . . . .
C00J C 0.46798(13) 0.96894(10) 0.62553(13) 0.0168(3) Uani 1 1 d . . . . .
C00K C 0.47485(13) 0.84993(10) 0.55400(13) 0.0172(3) Uani 1 1 d . . . . .
C00L C 0.03451(14) 0.31567(10) 0.94572(13) 0.0187(3) Uani 1 1 d . . . . .
C00M C 0.56065(13) 0.91660(9) 0.58999(13) 0.0175(3) Uani 1 1 d . . . . .
C00N C 0.38578(13) 0.90733(10) 0.59071(12) 0.0173(3) Uani 1 1 d . . . . .
C00O C -0.05221(13) 0.24531(9) 0.93673(12) 0.0171(3) Uani 1 1 d . . . . .
C00P C 0.15663(14) 0.38654(10) 0.64666(13) 0.0194(3) Uani 1 1 d . . . . .
C00Q C 0.11931(14) 0.25419(10) 0.91037(13) 0.0186(3) Uani 1 1 d . . . . .
C00R C 0.33967(13) 0.76305(10) 0.79719(13) 0.0185(3) Uani 1 1 d . . . . .
C00S C 0.03811(13) 0.18805(10) 0.90667(13) 0.0184(3) Uani 1 1 d . . . . .
C00T C 0.22039(13) 0.79013(10) 0.80560(12) 0.0170(3) Uani 1 1 d . . . . .
C00U C 0.18705(14) 0.70401(10) 0.81760(13) 0.0182(3) Uani 1 1 d . . . . .
C00V C 0.27694(14) 0.36105(10) 0.64619(13) 0.0196(3) Uani 1 1 d . . . . .
C00W C 0.30053(14) 0.67285(10) 0.80927(13) 0.0197(3) Uani 1 1 d . . . . .
C00X C 0.30529(14) 0.44383(11) 0.60900(14) 0.0222(3) Uani 1 1 d . . . . .
C00Y C 0.21634(14) 0.94482(10) 0.77981(14) 0.0212(3) Uani 1 1 d . . . . .
H00A H 0.294878 0.944327 0.808091 0.025 Uiso 1 1 calc R . . . .
H00B H 0.177844 0.989584 0.818967 0.025 Uiso 1 1 calc R . . . .
C00Z C 0.20978(14) 0.96380(10) 0.65343(14) 0.0211(3) Uani 1 1 d . . . . .
H00C H 0.131470 0.962215 0.624483 0.025 Uiso 1 1 calc R . . . .
H00D H 0.238889 1.020652 0.640753 0.025 Uiso 1 1 calc R . . . .
C010 C 0.18982(14) 0.47341(10) 0.60600(14) 0.0207(3) Uani 1 1 d . . . . .
C011 C 0.28970(14) 0.19727(10) 0.83139(15) 0.0241(4) Uani 1 1 d . . . . .
H01A H 0.260729 0.141122 0.848517 0.029 Uiso 1 1 calc R . . . .
H01B H 0.368752 0.199223 0.857803 0.029 Uiso 1 1 calc R . . . .
C012 C 0.27985(14) 0.21118(10) 0.70371(15) 0.0232(3) Uani 1 1 d . . . . .
H01C H 0.314953 0.163612 0.666874 0.028 Uiso 1 1 calc R . . . .
H01D H 0.200564 0.212344 0.678082 0.028 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00O 1.2316(19) . ?
O002 C00U 1.2979(19) . ?
O003 C00M 1.232(2) . ?
O004 C00S 1.3067(19) . ?
O005 C00P 1.215(2) . ?
O006 C00K 1.2173(19) . ?
O007 C00J 1.3096(19) . ?
O008 C00R 1.2153(19) . ?
O009 C00L 1.2211(19) . ?
O00A C00W 1.2418(19) . ?
O00C C010 1.237(2) . ?
O00D C00X 1.308(2) . ?
N00F C00N 1.314(2) . ?
N00F C00Z 1.465(2) . ?
N00G C00T 1.314(2) . ?
N00G C00Y 1.457(2) . ?
N00H C00Q 1.318(2) . ?
N00H C011 1.461(2) . ?
N00I C00V 1.311(2) . ?
N00I C012 1.466(2) . ?
C00J C00M 1.453(2) . ?
C00J C00N 1.415(2) . ?
C00K C00M 1.501(2) . ?
C00K C00N 1.472(2) . ?
C00L C00O 1.506(2) . ?
C00L C00Q 1.471(2) . ?
C00O C00S 1.457(2) . ?
C00P C00V 1.481(2) . ?
C00P C010 1.504(2) . ?
C00Q C00S 1.413(2) . ?
C00R C00T 1.485(2) . ?
C00R C00W 1.497(2) . ?
C00T C00U 1.415(2) . ?
C00U C00W 1.439(2) . ?
C00V C00X 1.416(2) . ?
C00X C010 1.443(2) . ?
C00Y C00Z 1.526(2) . ?
C011 C012 1.528(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00N N00F C00Z 121.32(13) . . ?
C00T N00G C00Y 123.51(13) . . ?
C00Q N00H C011 123.18(14) . . ?
C00V N00I C012 123.24(14) . . ?
O007 C00J C00M 136.08(15) . . ?
O007 C00J C00N 131.08(14) . . ?
C00N C00J C00M 92.83(13) . . ?
O006 C00K C00M 135.39(15) . . ?
O006 C00K C00N 135.93(15) . . ?
C00N C00K C00M 88.65(12) . . ?
O009 C00L C00O 135.97(15) . . ?
O009 C00L C00Q 135.42(15) . . ?
C00Q C00L C00O 88.61(12) . . ?
O003 C00M C00J 136.95(15) . . ?
O003 C00M C00K 135.08(14) . . ?
C00J C00M C00K 87.96(12) . . ?
N00F C00N C00J 135.42(15) . . ?
N00F C00N C00K 133.99(14) . . ?
C00J C00N C00K 90.55(13) . . ?
O001 C00O C00L 135.42(14) . . ?
O001 C00O C00S 136.80(15) . . ?
C00S C00O C00L 87.69(12) . . ?
O005 C00P C00V 134.45(15) . . ?
O005 C00P C010 137.14(15) . . ?
C00V C00P C010 88.41(12) . . ?
N00H C00Q C00L 132.59(14) . . ?
N00H C00Q C00S 136.65(15) . . ?
C00S C00Q C00L 90.76(13) . . ?
O008 C00R C00T 135.36(15) . . ?
O008 C00R C00W 136.83(15) . . ?
C00T C00R C00W 87.79(12) . . ?
O004 C00S C00O 136.46(15) . . ?
O004 C00S C00Q 130.67(15) . . ?
C00Q C00S C00O 92.86(13) . . ?
N00G C00T C00R 136.40(14) . . ?
N00G C00T C00U 133.19(15) . . ?
C00U C00T C00R 90.41(13) . . ?
O002 C00U C00T 131.88(15) . . ?
O002 C00U C00W 135.29(15) . . ?
C00T C00U C00W 92.79(13) . . ?
N00I C00V C00P 134.87(15) . . ?
N00I C00V C00X 135.08(15) . . ?
C00X C00V C00P 90.05(13) . . ?
O00A C00W C00R 136.82(15) . . ?
O00A C00W C00U 134.17(15) . . ?
C00U C00W C00R 89.00(12) . . ?
O00D C00X C00V 131.64(16) . . ?
O00D C00X C010 134.97(16) . . ?
C00V C00X C010 93.40(13) . . ?
N00G C00Y C00Z 111.17(13) . . ?
N00F C00Z C00Y 110.77(13) . . ?
O00C C010 C00P 137.48(15) . . ?
O00C C010 C00X 134.38(16) . . ?
C00X C010 C00P 88.14(13) . . ?
N00H C011 C012 111.71(13) . . ?
N00I C012 C011 112.30(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling'
_oxdiff_exptl_absorpt_empirical_full_max 1.235
_oxdiff_exptl_absorpt_empirical_full_min 0.719
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Water/HCl'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gnp-as-13_mo
_database_code_depnum_ccdc_archive 'CCDC 1986146'
loop_
_audit_author_name
_audit_author_address
'Abhishek Singh'
;IITB Monash research academy
India
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
4,4'-(ethane-1,2-diylbis(methylazanediyl))bis(3-methoxycyclobut-3-ene-1,2-dione)
_chemical_name_systematic        Sq-1,2-methyldimer
_chemical_formula_moiety         'C14 H16 N2 O6'
_chemical_formula_sum            'C14 H16 N2 O6'
_chemical_formula_weight         308.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H18O6N2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8262(3)
_cell_length_b                   9.1203(4)
_cell_length_c                   10.2647(4)
_cell_angle_alpha                79.094(4)
_cell_angle_beta                 86.345(3)
_cell_angle_gamma                79.409(3)
_cell_volume                     706.86(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6752
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0030
_cell_measurement_theta_min      2.0480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10055
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.021
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  19.00   0.50    8.00    --  -20.00 -72.00-180.00  258
  2  ω    -99.00  25.00   0.50    8.00    --  -20.00   0.00-180.00  248
  3  ω    -69.00  10.00   0.50    8.00    --  -20.00 -72.00 -36.00  158
  4  ω    -52.50   0.00   0.50    8.00    --  -20.00  72.00 108.00  105
  5  ω    -39.00  -9.00   0.50    8.00    --  -20.00 -72.00-108.00   60
  6  ω    -63.00  70.00   0.50    8.00    --  -20.00   0.00-108.00  266
  7  ω    -81.00  19.00   0.50    8.00    --  -20.00 -72.00 108.00  200
  8  ω    -59.00   1.50   0.50    8.00    --  -20.00  72.00 -36.00  121
  9  ω    -58.50 -12.00   0.50    8.00    --  -20.00  72.00  36.00   93
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0462716000
_diffrn_orient_matrix_UB_12      0.0699961000
_diffrn_orient_matrix_UB_13      -0.0331717000
_diffrn_orient_matrix_UB_21      -0.0749390000
_diffrn_orient_matrix_UB_22      -0.0120419000
_diffrn_orient_matrix_UB_23      0.0403548000
_diffrn_orient_matrix_UB_31      0.0274217000
_diffrn_orient_matrix_UB_32      0.0377794000
_diffrn_orient_matrix_UB_33      0.0471992000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2193
_reflns_number_total             2484
_reflns_odcompleteness_completeness 91.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²+0.4427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.60865(19) 0.55996(16) -0.14286(14) 0.0317(4) Uani 1 1 d . . . . .
O2 O 0.45977(19) 0.03455(16) 0.27468(14) 0.0326(4) Uani 1 1 d . . . . .
O1 O 0.31921(19) 0.25055(18) 0.49189(15) 0.0366(4) Uani 1 1 d . . . . .
O4 O 0.8911(2) 0.25588(18) -0.04173(16) 0.0400(4) Uani 1 1 d . . . . .
O6 O 0.67800(19) 0.68641(15) 0.12700(14) 0.0306(4) Uani 1 1 d . . . . .
O3 O 0.72851(19) 0.27098(18) 0.53765(15) 0.0358(4) Uani 1 1 d . . . . .
N1 N 0.8602(2) 0.07034(19) 0.31621(17) 0.0269(4) Uani 1 1 d . . . . .
N2 N 0.9524(2) 0.38579(18) 0.22456(16) 0.0254(4) Uani 1 1 d . . . . .
C7 C 1.0180(3) 0.1206(2) 0.3475(2) 0.0281(5) Uani 1 1 d . . . . .
H7A H 1.113646 0.032171 0.362595 0.034 Uiso 1 1 calc R . . . .
H7B H 0.996884 0.162198 0.430579 0.034 Uiso 1 1 calc R . . . .
C4 C 0.5255(3) 0.1033(2) 0.34268(19) 0.0255(5) Uani 1 1 d . . . . .
C5 C 0.4612(3) 0.2023(2) 0.4448(2) 0.0269(5) Uani 1 1 d . . . . .
C3 C 0.7054(3) 0.1215(2) 0.36564(19) 0.0238(4) Uani 1 1 d . . . . .
C8 C 1.0730(3) 0.2404(2) 0.2374(2) 0.0281(5) Uani 1 1 d . . . . .
H8A H 1.190373 0.256528 0.255312 0.034 Uiso 1 1 calc R . . . .
H8B H 1.080379 0.203240 0.152292 0.034 Uiso 1 1 calc R . . . .
C12 C 0.6999(3) 0.5132(2) -0.04646(19) 0.0250(4) Uani 1 1 d . . . . .
C13 C 0.7340(3) 0.5652(2) 0.07323(19) 0.0236(4) Uani 1 1 d . . . . .
C11 C 0.8308(3) 0.3717(2) 0.0003(2) 0.0273(5) Uani 1 1 d . . . . .
C2 C 0.6421(3) 0.2108(2) 0.4610(2) 0.0262(5) Uani 1 1 d . . . . .
C10 C 0.8543(2) 0.4345(2) 0.11965(19) 0.0229(4) Uani 1 1 d . . . . .
C9 C 0.9598(3) 0.4820(2) 0.3223(2) 0.0325(5) Uani 1 1 d . . . . .
H9A H 0.990069 0.418082 0.408585 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.846198 0.546521 0.330226 0.049 Uiso 1 1 calc GR . . . .
H9C H 1.048180 0.545768 0.293660 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.5574(3) 0.8042(3) 0.0480(2) 0.0411(6) Uani 1 1 d . . . . .
H14A H 0.614032 0.839921 -0.037010 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.521865 0.888896 0.095668 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.454821 0.763392 0.031950 0.062 Uiso 1 1 calc GR . . . .
C6 C 0.8795(3) -0.0374(3) 0.2245(2) 0.0380(5) Uani 1 1 d . . . . .
H6A H 0.901878 0.014931 0.134210 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.772380 -0.079312 0.227040 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.977047 -0.119847 0.251017 0.057 Uiso 1 1 calc GR . . . .
C1 C 0.6267(4) 0.3487(3) 0.6355(3) 0.0491(7) Uani 1 1 d . . . . .
H1A H 0.607270 0.458294 0.602397 0.074 Uiso 1 1 calc GR . . . .
H1B H 0.689667 0.325927 0.718504 0.074 Uiso 1 1 calc GR . . . .
H1C H 0.514513 0.314259 0.651740 0.074 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C12 1.220(2) . ?
O2 C4 1.215(2) . ?
O1 C5 1.222(3) . ?
O4 C11 1.220(3) . ?
O6 C13 1.320(2) . ?
O6 C14 1.448(3) . ?
O3 C2 1.321(2) . ?
O3 C1 1.451(3) . ?
N1 C7 1.467(3) . ?
N1 C3 1.322(3) . ?
N1 C6 1.467(3) . ?
N2 C8 1.468(3) . ?
N2 C10 1.321(3) . ?
N2 C9 1.463(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.517(3) . ?
C4 C5 1.514(3) . ?
C4 C3 1.486(3) . ?
C5 C2 1.454(3) . ?
C3 C2 1.399(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C12 C13 1.454(3) . ?
C12 C11 1.512(3) . ?
C13 C10 1.401(3) . ?
C11 C10 1.481(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 O6 C14 115.00(16) . . ?
C2 O3 C1 116.72(18) . . ?
C7 N1 C6 117.36(16) . . ?
C3 N1 C7 122.03(17) . . ?
C3 N1 C6 120.60(17) . . ?
C10 N2 C8 120.39(17) . . ?
C10 N2 C9 121.24(17) . . ?
C9 N2 C8 117.96(17) . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
N1 C7 C8 112.24(17) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
O2 C4 C5 135.94(19) . . ?
O2 C4 C3 135.68(19) . . ?
C3 C4 C5 88.34(15) . . ?
O1 C5 C4 135.46(19) . . ?
O1 C5 C2 137.37(19) . . ?
C2 C5 C4 87.16(15) . . ?
N1 C3 C4 133.87(18) . . ?
N1 C3 C2 135.79(19) . . ?
C2 C3 C4 90.33(16) . . ?
N2 C8 C7 112.73(17) . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O5 C12 C13 137.47(19) . . ?
O5 C12 C11 135.41(18) . . ?
C13 C12 C11 87.12(15) . . ?
O6 C13 C12 136.11(18) . . ?
O6 C13 C10 129.87(18) . . ?
C10 C13 C12 94.02(16) . . ?
O4 C11 C12 135.8(2) . . ?
O4 C11 C10 135.7(2) . . ?
C10 C11 C12 88.51(15) . . ?
O3 C2 C5 136.35(19) . . ?
O3 C2 C3 129.43(19) . . ?
C3 C2 C5 94.16(16) . . ?
N2 C10 C13 135.71(18) . . ?
N2 C10 C11 133.94(18) . . ?
C13 C10 C11 90.34(16) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O6 C14 H14A 109.5 . . ?
O6 C14 H14B 109.5 . . ?
O6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 C12 C13 O6 0.5(4) . . . . ?
O5 C12 C13 C10 179.7(2) . . . . ?
O5 C12 C11 O4 0.2(4) . . . . ?
O5 C12 C11 C10 -179.7(2) . . . . ?
O2 C4 C5 O1 -2.3(4) . . . . ?
O2 C4 C5 C2 177.0(2) . . . . ?
O2 C4 C3 N1 1.9(4) . . . . ?
O2 C4 C3 C2 -177.0(2) . . . . ?
O1 C5 C2 O3 2.9(4) . . . . ?
O1 C5 C2 C3 -179.9(3) . . . . ?
O4 C11 C10 N2 0.6(4) . . . . ?
O4 C11 C10 C13 179.4(3) . . . . ?
O6 C13 C10 N2 -1.2(4) . . . . ?
O6 C13 C10 C11 180.0(2) . . . . ?
N1 C7 C8 N2 69.1(2) . . . . ?
N1 C3 C2 O3 -2.2(4) . . . . ?
N1 C3 C2 C5 -179.8(2) . . . . ?
C7 N1 C3 C4 173.25(19) . . . . ?
C7 N1 C3 C2 -8.3(3) . . . . ?
C4 C5 C2 O3 -176.4(2) . . . . ?
C4 C5 C2 C3 0.84(15) . . . . ?
C4 C3 C2 O3 176.7(2) . . . . ?
C4 C3 C2 C5 -0.85(15) . . . . ?
C5 C4 C3 N1 179.8(2) . . . . ?
C5 C4 C3 C2 0.82(14) . . . . ?
C3 N1 C7 C8 -100.4(2) . . . . ?
C3 C4 C5 O1 179.9(2) . . . . ?
C3 C4 C5 C2 -0.79(14) . . . . ?
C8 N2 C10 C13 -177.0(2) . . . . ?
C8 N2 C10 C11 1.3(3) . . . . ?
C12 C13 C10 N2 179.5(2) . . . . ?
C12 C13 C10 C11 0.70(15) . . . . ?
C12 C11 C10 N2 -179.5(2) . . . . ?
C12 C11 C10 C13 -0.67(15) . . . . ?
C13 C12 C11 O4 -179.5(3) . . . . ?
C13 C12 C11 C10 0.65(14) . . . . ?
C11 C12 C13 O6 -179.9(2) . . . . ?
C11 C12 C13 C10 -0.69(15) . . . . ?
C10 N2 C8 C7 -110.9(2) . . . . ?
C9 N2 C8 C7 76.3(2) . . . . ?
C9 N2 C10 C13 -4.5(3) . . . . ?
C9 N2 C10 C11 173.8(2) . . . . ?
C14 O6 C13 C12 -3.5(3) . . . . ?
C14 O6 C13 C10 177.5(2) . . . . ?
C6 N1 C7 C8 78.2(2) . . . . ?
C6 N1 C3 C4 -5.3(3) . . . . ?
C6 N1 C3 C2 173.2(2) . . . . ?
C1 O3 C2 C5 1.4(4) . . . . ?
C1 O3 C2 C3 -175.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.030
_oxdiff_exptl_absorpt_empirical_full_min 0.732
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/ACN mixture'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mx140_19
_database_code_depnum_ccdc_archive 'CCDC 1986335'
loop_
_audit_author_name
_audit_author_address
'Abhishek Singh'
;Indian Institute of technology Bombay
India
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
4,4'-(ethane-1,2-diylbis(azanediyl))bis(3-methoxycyclobut-3-ene-1,2-dione)
_chemical_name_systematic        Sq-1,2-dimer
_chemical_formula_moiety         '0.8(C12 H12 N2 O6)'
_chemical_formula_sum            'C12 H12 N2 O6'
_chemical_formula_weight         224.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.85680(10)
_cell_length_b                   10.16330(10)
_cell_length_c                   12.28110(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.6170(10)
_cell_angle_gamma                90
_cell_volume                     1205.09(2)
_cell_formula_units_Z            5
_cell_measurement_reflns_used    9047
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      77.1640
_cell_measurement_theta_min      6.2890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 1 0.0367
1 1 -1 0.0397
1 -1 0 0.1088
-1 1 0 0.1088
0 0 1 0.0292
0 0 -1 0.0042

_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.033
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -1.0000 1.0000 -0.0791 0.0507 0.2187
1.0000 1.0000 -1.0000 0.0791 -0.0507 -0.2187
1.0000 -1.0000 0.0000 0.1686 -0.1063 0.0932
-1.0000 1.0000 -0.0000 -0.1686 0.1063 -0.0932
0.0000 -0.0000 1.0000 0.0581 0.1006 0.0539
-0.0000 0.0000 -1.0000 -0.0581 -0.1006 -0.0539

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11091
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.539
_diffrn_reflns_theta_min         6.323
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -35.00   0.50    0.10    --  -47.70 -42.00  25.00  170
  2  ω     35.00 120.00   0.50    0.10    --   47.70  42.00 177.00  170
  3  ω    -24.00  60.00   0.50    0.10    --   47.70 -42.00  25.00  168
  4  ω    -75.00 -14.00   0.50    0.40    --  -86.25  42.00 177.00  122
  5  ω   -158.00 -74.00   0.50    0.40    --  -86.25 -42.00  25.00  168
  6  ω     36.00  73.00   0.50    0.40    --  107.75 -42.00  25.00   74
  7  ω     95.00 178.00   0.50    0.40    --  107.75  42.00 177.00  166
  8  ω    -60.00  25.00   0.50    0.10    --  -47.70  42.00 177.00  170
  9  ω   -121.00 -35.00   0.50    0.10    --  -47.70 -37.00 -90.00  172
 10  ω   -119.00 -73.00   0.50    0.10    --  -47.70-125.00 -90.00   92
 11  ω   -119.00 -33.00   0.50    0.10    --  -47.70 -57.00-120.00  172
 12  ω     34.00  95.00   0.50    0.10    --   47.70-125.00  30.00  122
 13  ω   -158.00 -73.00   0.50    0.40    --  -86.25 -45.00 -30.00  170
 14  ω    -86.00 -13.00   0.50    0.40    --  -86.25 125.00-150.00  146
 15  ω   -159.00 -63.00   0.50    0.40    --  -86.25 -77.00 -60.00  192
 16  ω   -159.00 -68.00   0.50    0.40    --  -86.25 -66.00 -94.51  182
 17  ω   -158.00 -73.00   0.50    0.40    --  -86.25 -45.00 -60.00  170
 18  ω   -159.00 -70.00   0.50    0.40    --  -86.25 -61.00 -60.00  178
 19  ω   -159.00 -65.00   0.50    0.40    --  -86.25 -74.00-111.44  188
 20  ω   -159.00 -64.00   0.50    0.40    --  -86.25 -75.00 -54.08  190
 21  ω     95.00 178.00   0.50    0.40    --  107.75  30.00 150.00  166
 22  ω     89.00 178.00   0.50    0.40    --  107.75  67.00 -86.55  178
 23  ω     94.00 178.00   0.50    0.40    --  107.75  15.00 120.00  168
 24  ω     85.00 178.00   0.50    0.40    --  107.75  77.00-150.00  186
 25  ω     36.00  76.00   0.50    0.40    --  107.75 -45.00-120.00   80
 26  ω     33.00  66.00   0.50    0.40    --  107.75 -30.00-180.00   66
 27  ω     36.00  76.00   0.50    0.40    --  107.75 -45.00-150.00   80
 28  ω     35.00 106.00   0.50    0.40    --  107.75 -94.00  60.00  142
 29  ω     33.00  66.00   0.50    0.40    --  107.75 -30.00 150.00   66
 30  ω    102.00 149.00   0.50    0.40    --  107.75  30.00 -30.00   94
 31  ω     87.00 133.00   0.50    0.40    --  107.75  77.00 -60.00   92
 32  ω    125.00 177.00   0.50    0.40    --  107.75  77.00-120.00  104
 33  ω     93.00 121.00   0.50    0.40    --  107.75  77.00 -90.00   56
 34  ω    145.00 170.00   0.50    0.40    --  107.75  77.00 -90.00   50
 35  ω     36.00  62.00   0.50    0.40    --  107.75 -30.00-120.00   52
 36  ω     86.00 117.00   0.50    0.40    --  107.75  77.00-120.00   62
 37  ω     47.00  73.00   0.50    0.40    --  107.75 -94.00-120.00   52
 38  ω     91.00 147.00   0.50    0.40    --  107.75  61.00-150.00  112
 39  ω    134.00 175.00   0.50    0.40    --  107.75  77.00-180.00   82
 40  ω     40.00  76.00   0.50    0.40    --  107.75 -45.00 -60.00   72
 41  ω    101.00 126.00   0.50    0.40    --  107.75  45.00 -90.00   50
 42  ω    148.00 173.00   0.50    0.40    --  107.75  45.00 -90.00   50
 43  ω     39.00  64.00   0.50    0.40    --  107.75 -45.00  60.00   50
 44  ω     35.00  62.00   0.50    0.40    --  107.75 -30.00 -90.00   54
 45  ω     55.00 106.00   0.50    0.40    --  107.75-125.00 -60.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1529140000
_diffrn_orient_matrix_UB_12      -0.0157206000
_diffrn_orient_matrix_UB_13      0.0580565000
_diffrn_orient_matrix_UB_21      -0.0281816000
_diffrn_orient_matrix_UB_22      0.0780727000
_diffrn_orient_matrix_UB_23      0.1006349000
_diffrn_orient_matrix_UB_31      -0.0358130000
_diffrn_orient_matrix_UB_32      -0.1289813000
_diffrn_orient_matrix_UB_33      0.0538620000
_diffrn_oxdiff_digest_frames     
;
01007bb4685622e96caffd171b46951674054483bf3
;
_diffrn_oxdiff_digest_hkl        
;
010fa7d80f327d745ee5650285391290c829e3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1224
_reflns_number_total             1259
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+1.0395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 N004(H004)
2.c Idealised Me refined as rotating group:
 C00A(H00C,H00D,H00E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.46479(8) 0.81817(8) 0.49816(6) 0.0216(2) Uani 1 1 d . . . . .
O002 O 0.34496(9) 0.61729(8) 0.66874(7) 0.0233(2) Uani 1 1 d . . . . .
O003 O 0.27386(9) 0.40517(8) 0.46418(8) 0.0278(2) Uani 1 1 d . . . . .
N004 N 0.37041(10) 0.61622(9) 0.29624(8) 0.0201(2) Uani 1 1 d . . . . .
H004 H 0.339908 0.546871 0.255733 0.024 Uiso 1 1 calc R . . . .
C005 C 0.36856(11) 0.61433(11) 0.40303(9) 0.0179(2) Uani 1 1 d . . . . .
C006 C 0.40625(11) 0.70056(11) 0.49350(9) 0.0177(2) Uani 1 1 d . . . . .
C007 C 0.35681(11) 0.61344(11) 0.57116(9) 0.0186(2) Uani 1 1 d . . . . .
C008 C 0.42125(12) 0.72926(11) 0.24203(9) 0.0215(3) Uani 1 1 d . . . . .
H00A H 0.390914 0.811518 0.273120 0.026 Uiso 1 1 calc R . . . .
H00B H 0.380180 0.727301 0.161546 0.026 Uiso 1 1 calc R . . . .
C009 C 0.32044(11) 0.51533(11) 0.47629(9) 0.0195(3) Uani 1 1 d . . . . .
C00A C 0.52182(13) 0.86478(13) 0.60973(9) 0.0253(3) Uani 1 1 d . . . . .
H00C H 0.573518 0.946371 0.605564 0.038 Uiso 1 1 calc GR . . . .
H00D H 0.584129 0.797919 0.649918 0.038 Uiso 1 1 calc GR . . . .
H00E H 0.446321 0.881510 0.649037 0.038 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C006 1.3235(14) . ?
O001 C00A 1.4518(13) . ?
O002 C007 1.2278(14) . ?
O003 C009 1.2078(14) . ?
N004 C005 1.3155(15) . ?
N004 C008 1.4658(14) . ?
C005 C006 1.4051(15) . ?
C005 C009 1.4895(15) . ?
C006 C007 1.4555(15) . ?
C007 C009 1.5205(16) . ?
C008 C008 1.525(2) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C006 O001 C00A 114.71(9) . . ?
C005 N004 C008 122.61(10) . . ?
N004 C005 C006 136.44(11) . . ?
N004 C005 C009 133.01(10) . . ?
C006 C005 C009 90.54(9) . . ?
O001 C006 C005 129.87(10) . . ?
O001 C006 C007 136.19(10) . . ?
C005 C006 C007 93.93(9) . . ?
O002 C007 C006 136.92(11) . . ?
O002 C007 C009 135.61(10) . . ?
C006 C007 C009 87.43(9) . . ?
N004 C008 C008 111.96(8) . 2_655 ?
O003 C009 C005 135.33(11) . . ?
O003 C009 C007 136.67(11) . . ?
C005 C009 C007 88.01(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.492
_oxdiff_exptl_absorpt_empirical_full_min 0.729
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/ACN'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gnp-1-2-n-methyldimer_mo
_database_code_depnum_ccdc_archive 'CCDC 1986337'
loop_
_audit_author_name
_audit_author_address
'Abhishek Singh'
;Indian Institute of technology Bombay
India
;
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
4,4'-(propane-1,3-diylbis(methylazanediyl))bis(3-methoxycyclobut-3-ene-1,2-dione)
_chemical_name_systematic        Sq-1,3-methyldimer
_chemical_formula_moiety         '2(C15 H18 N2 O6)'
_chemical_formula_sum            'C30 H36 N4 O12'
_chemical_formula_weight         644.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4804(5)
_cell_length_b                   13.0556(8)
_cell_length_c                   13.3103(10)
_cell_angle_alpha                84.028(6)
_cell_angle_beta                 86.103(6)
_cell_angle_gamma                89.868(5)
_cell_volume                     1462.27(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.4320
_cell_measurement_theta_min      2.7650
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12356
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.568
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  25.00   0.50    8.00    --  -20.00   0.00-108.00  270
  2  ω   -110.00  19.00   0.50    8.00    --  -20.00 -72.00-108.00  258
  3  ω    -69.00  19.00   0.50    8.00    --  -20.00 -72.00  36.00  176
  4  ω    -49.50  -3.00   0.50    8.00    --  -20.00  72.00-180.00   93
  5  ω    -39.00  -9.00   0.50    8.00    --  -20.00 -72.00 -36.00   60
  6  ω    -59.00 -43.00   0.50    8.00    --  -20.00  72.00  36.00   32
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2861
_reflns_number_total             5140
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²+0.5787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.2220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00N(H00C,H00D), C00O(H00H,H00I), C00Q(H00J,H00K), C00X(H00L,
 H00M), C012(H01A,H01B)
2.b Idealised Me refined as rotating group:
 C00Y(H00E,H00F,H00G), C011(H01L,H01M,H01N), C015(H01O,H01P,H01Q), C016(H01C,
 H01D,H01E), C017(H01F,H01G,H01H), C018(H01R,H01S,H01T), C019(H01I,H01J,H01K),
 C01A(H01U,H01V,H01W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.5266(3) 0.7840(2) 0.1303(2) 0.0263(7) Uani 1 1 d . . . . .
O002 O 0.0551(3) 0.2864(2) 0.1246(2) 0.0307(7) Uani 1 1 d . . . . .
O003 O 0.2279(3) 0.7660(2) 0.4094(2) 0.0344(8) Uani 1 1 d . . . . .
O004 O 0.3290(3) 0.4698(2) 0.1036(2) 0.0351(8) Uani 1 1 d . . . . .
O005 O 0.4869(3) 0.5784(2) 0.3889(2) 0.0327(8) Uani 1 1 d . . . . .
O006 O 0.2592(3) 0.9682(2) 0.1046(2) 0.0355(8) Uani 1 1 d . . . . .
O007 O 0.2954(3) 0.2655(2) 0.4048(2) 0.0350(8) Uani 1 1 d . . . . .
O008 O 0.5374(3) 1.1369(2) 0.1157(2) 0.0329(8) Uani 1 1 d . . . . .
O009 O 0.0463(3) 0.6382(2) 0.1160(2) 0.0360(8) Uani 1 1 d . . . . .
O00A O 0.0084(3) 0.4305(2) 0.3703(2) 0.0353(8) Uani 1 1 d . . . . .
O00B O 0.0422(3) 0.0788(2) 0.3856(2) 0.0346(8) Uani 1 1 d . . . . .
O00C O 0.5212(3) 0.9295(2) 0.3756(2) 0.0361(8) Uani 1 1 d . . . . .
N00D N 0.7981(4) 0.9544(2) 0.1400(2) 0.0202(8) Uani 1 1 d . . . . .
N00E N 0.7730(3) 0.7432(3) 0.3578(2) 0.0229(8) Uani 1 1 d . . . . .
N00F N -0.2373(4) 0.2433(3) 0.3518(2) 0.0249(8) Uani 1 1 d . . . . .
N00G N -0.2194(3) 0.4577(3) 0.1391(2) 0.0219(8) Uani 1 1 d . . . . .
C00H C -0.0630(4) 0.4598(3) 0.1284(3) 0.0212(9) Uani 1 1 d . . . . .
C00I C 0.6426(4) 0.9583(3) 0.1305(3) 0.0219(9) Uani 1 1 d . . . . .
C00J C 0.3729(5) 0.7601(3) 0.3946(3) 0.0234(10) Uani 1 1 d . . . . .
C00K C 0.9755(4) 0.8445(3) 0.2463(3) 0.0246(10) Uani 1 1 d . . . . .
H00A H 1.041436 0.781893 0.245214 0.030 Uiso 1 1 calc R . . . .
H00B H 1.047749 0.904177 0.245067 0.030 Uiso 1 1 calc R . . . .
C00L C 0.0603(5) 0.3881(3) 0.1218(3) 0.0235(10) Uani 1 1 d . . . . .
C00M C 0.4021(5) 0.9648(3) 0.1147(3) 0.0227(10) Uani 1 1 d . . . . .
C00N C 0.8725(4) 0.8364(3) 0.3445(3) 0.0246(10) Uani 1 1 d . . . . .
H00C H 0.940791 0.835641 0.402026 0.029 Uiso 1 1 calc R . . . .
H00D H 0.803971 0.897815 0.345344 0.029 Uiso 1 1 calc R . . . .
C00O C -0.4191(4) 0.3450(3) 0.2419(3) 0.0259(10) Uani 1 1 d . . . . .
H00H H -0.482815 0.281901 0.239729 0.031 Uiso 1 1 calc R . . . .
H00I H -0.492889 0.403809 0.242398 0.031 Uiso 1 1 calc R . . . .
C00P C 0.1545(5) 0.2605(3) 0.3897(3) 0.0254(10) Uani 1 1 d . . . . .
C00Q C -0.3353(5) 0.3354(3) 0.3401(3) 0.0255(10) Uani 1 1 d . . . . .
H00J H -0.267965 0.397029 0.341605 0.031 Uiso 1 1 calc R . . . .
H00K H -0.415240 0.333498 0.398075 0.031 Uiso 1 1 calc R . . . .
C00R C -0.0859(4) 0.2498(3) 0.3665(3) 0.0224(9) Uani 1 1 d . . . . .
C00S C 0.6166(4) 0.7496(3) 0.3719(3) 0.0231(10) Uani 1 1 d . . . . .
C00T C 0.5080(4) 0.8357(3) 0.3800(3) 0.0241(10) Uani 1 1 d . . . . .
C00U C 0.0237(5) 0.3368(3) 0.3742(3) 0.0253(10) Uani 1 1 d . . . . .
C00V C 0.4896(4) 0.6808(3) 0.3854(3) 0.0243(10) Uani 1 1 d . . . . .
C00W C 0.5212(4) 0.8856(3) 0.1265(3) 0.0254(10) Uani 1 1 d . . . . .
C00X C -0.3091(5) 0.3605(3) 0.1462(3) 0.0282(10) Uani 1 1 d . . . . .
H00L H -0.234196 0.302247 0.145452 0.034 Uiso 1 1 calc R . . . .
H00M H -0.372236 0.360340 0.086323 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.8896(5) 1.0502(3) 0.1318(3) 0.0311(11) Uani 1 1 d . . . . .
H00E H 0.823487 1.107932 0.107290 0.047 Uiso 1 1 calc GR . . . .
H00F H 0.982062 1.045350 0.084249 0.047 Uiso 1 1 calc GR . . . .
H00G H 0.924553 1.061567 0.198502 0.047 Uiso 1 1 calc GR . . . .
C00Z C 0.1817(5) 0.4665(3) 0.1131(3) 0.0271(10) Uani 1 1 d . . . . .
C010 C 0.5299(5) 1.0427(3) 0.1204(3) 0.0238(10) Uani 1 1 d . . . . .
C011 C -0.3097(4) 0.5524(3) 0.1375(3) 0.0276(10) Uani 1 1 d . . . . .
H01L H -0.364281 0.556840 0.204151 0.041 Uiso 1 1 calc GR . . . .
H01M H -0.387602 0.552799 0.086320 0.041 Uiso 1 1 calc GR . . . .
H01N H -0.238110 0.611447 0.120818 0.041 Uiso 1 1 calc GR . . . .
C012 C 0.8851(4) 0.8569(3) 0.1506(3) 0.0258(10) Uani 1 1 d . . . . .
H01A H 0.960400 0.853877 0.090845 0.031 Uiso 1 1 calc R . . . .
H01B H 0.809618 0.798862 0.152402 0.031 Uiso 1 1 calc R . . . .
C013 C 0.0535(5) 0.5449(4) 0.1187(3) 0.0274(10) Uani 1 1 d . . . . .
C014 C 0.0394(5) 0.1800(3) 0.3812(3) 0.0272(10) Uani 1 1 d . . . . .
C015 C -0.3185(5) 0.1430(3) 0.3607(3) 0.0294(10) Uani 1 1 d . . . . .
H01O H -0.411369 0.143999 0.408606 0.044 Uiso 1 1 calc GR . . . .
H01P H -0.246237 0.088759 0.385201 0.044 Uiso 1 1 calc GR . . . .
H01Q H -0.351926 0.129431 0.294289 0.044 Uiso 1 1 calc GR . . . .
C016 C 0.3722(5) 0.7376(4) 0.1231(4) 0.0396(12) Uani 1 1 d . . . . .
H01C H 0.328772 0.764747 0.059415 0.059 Uiso 1 1 calc GR . . . .
H01D H 0.300814 0.754099 0.180177 0.059 Uiso 1 1 calc GR . . . .
H01E H 0.383305 0.662702 0.125010 0.059 Uiso 1 1 calc GR . . . .
C017 C 0.8521(5) 0.6428(3) 0.3648(3) 0.0291(10) Uani 1 1 d . . . . .
H01F H 0.902542 0.631313 0.298484 0.044 Uiso 1 1 calc GR . . . .
H01G H 0.774013 0.588254 0.386221 0.044 Uiso 1 1 calc GR . . . .
H01H H 0.932500 0.641672 0.414422 0.044 Uiso 1 1 calc GR . . . .
C018 C 0.2115(5) 0.2383(4) 0.1139(4) 0.0373(12) Uani 1 1 d . . . . .
H01R H 0.266256 0.265797 0.049603 0.056 Uiso 1 1 calc GR . . . .
H01S H 0.198752 0.163570 0.115020 0.056 Uiso 1 1 calc GR . . . .
H01T H 0.273751 0.253359 0.170069 0.056 Uiso 1 1 calc GR . . . .
C019 C 0.3268(5) 0.5339(4) 0.3947(4) 0.0423(13) Uani 1 1 d . . . . .
H01I H 0.274789 0.557595 0.333009 0.063 Uiso 1 1 calc GR . . . .
H01J H 0.265331 0.555938 0.453659 0.063 Uiso 1 1 calc GR . . . .
H01K H 0.333601 0.458591 0.401355 0.063 Uiso 1 1 calc GR . . . .
C01A C 0.1995(5) 0.0338(4) 0.3924(4) 0.0460(13) Uani 1 1 d . . . . .
H01U H 0.262944 0.052691 0.328828 0.069 Uiso 1 1 calc GR . . . .
H01V H 0.190221 -0.041356 0.404362 0.069 Uiso 1 1 calc GR . . . .
H01W H 0.250967 0.059876 0.448398 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00W 1.322(5) . ?
O001 C016 1.457(4) . ?
O002 C00L 1.325(5) . ?
O002 C018 1.471(5) . ?
O003 C00J 1.235(4) . ?
O004 C00Z 1.247(5) . ?
O005 C00V 1.334(5) . ?
O005 C019 1.472(4) . ?
O006 C00M 1.229(4) . ?
O007 C00P 1.228(4) . ?
O008 C010 1.226(5) . ?
O009 C013 1.216(5) . ?
O00A C00U 1.226(5) . ?
O00B C014 1.317(5) . ?
O00B C01A 1.461(5) . ?
O00C C00T 1.224(5) . ?
N00D C00I 1.334(5) . ?
N00D C00Y 1.464(5) . ?
N00D C012 1.469(5) . ?
N00E C00N 1.470(5) . ?
N00E C00S 1.331(5) . ?
N00E C017 1.469(5) . ?
N00F C00Q 1.461(5) . ?
N00F C00R 1.317(5) . ?
N00F C015 1.471(5) . ?
N00G C00H 1.324(5) . ?
N00G C00X 1.472(5) . ?
N00G C011 1.452(5) . ?
C00H C00L 1.406(6) . ?
C00H C013 1.479(5) . ?
C00I C00W 1.409(5) . ?
C00I C010 1.458(6) . ?
C00J C00T 1.503(5) . ?
C00J C00V 1.439(6) . ?
C00K H00A 0.9900 . ?
C00K H00B 0.9900 . ?
C00K C00N 1.517(5) . ?
C00K C012 1.524(5) . ?
C00L C00Z 1.444(6) . ?
C00M C00W 1.448(6) . ?
C00M C010 1.498(5) . ?
C00N H00C 0.9900 . ?
C00N H00D 0.9900 . ?
C00O H00H 0.9900 . ?
C00O H00I 0.9900 . ?
C00O C00Q 1.524(5) . ?
C00O C00X 1.523(5) . ?
C00P C00U 1.500(6) . ?
C00P C014 1.454(6) . ?
C00Q H00J 0.9900 . ?
C00Q H00K 0.9900 . ?
C00R C00U 1.485(5) . ?
C00R C014 1.409(6) . ?
C00S C00T 1.460(6) . ?
C00S C00V 1.393(5) . ?
C00T C00V 2.022(6) . ?
C00X H00L 0.9900 . ?
C00X H00M 0.9900 . ?
C00Y H00E 0.9800 . ?
C00Y H00F 0.9800 . ?
C00Y H00G 0.9800 . ?
C00Z C013 1.496(6) . ?
C011 H01L 0.9800 . ?
C011 H01M 0.9800 . ?
C011 H01N 0.9800 . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C015 H01O 0.9800 . ?
C015 H01P 0.9800 . ?
C015 H01Q 0.9800 . ?
C016 H01C 0.9800 . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C018 H01R 0.9800 . ?
C018 H01S 0.9800 . ?
C018 H01T 0.9800 . ?
C019 H01I 0.9800 . ?
C019 H01J 0.9800 . ?
C019 H01K 0.9800 . ?
C01A H01U 0.9800 . ?
C01A H01V 0.9800 . ?
C01A H01W 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00W O001 C016 112.9(3) . . ?
C00L O002 C018 113.8(3) . . ?
C00V O005 C019 114.0(3) . . ?
C014 O00B C01A 114.5(3) . . ?
C00I N00D C00Y 119.5(3) . . ?
C00I N00D C012 122.5(3) . . ?
C00Y N00D C012 117.8(3) . . ?
C00S N00E C00N 121.0(3) . . ?
C00S N00E C017 120.8(3) . . ?
C017 N00E C00N 118.0(3) . . ?
C00Q N00F C015 117.3(3) . . ?
C00R N00F C00Q 121.1(3) . . ?
C00R N00F C015 121.1(3) . . ?
C00H N00G C00X 121.7(3) . . ?
C00H N00G C011 120.9(3) . . ?
C011 N00G C00X 117.2(3) . . ?
N00G C00H C00L 137.2(4) . . ?
N00G C00H C013 132.5(4) . . ?
C00L C00H C013 90.2(3) . . ?
N00D C00I C00W 135.6(4) . . ?
N00D C00I C010 133.4(4) . . ?
C00W C00I C010 91.0(3) . . ?
O003 C00J C00T 135.4(4) . . ?
O003 C00J C00V 137.8(4) . . ?
C00V C00J C00T 86.8(3) . . ?
H00A C00K H00B 107.6 . . ?
C00N C00K H00A 108.6 . . ?
C00N C00K H00B 108.6 . . ?
C00N C00K C012 114.7(3) . . ?
C012 C00K H00A 108.6 . . ?
C012 C00K H00B 108.6 . . ?
O002 C00L C00H 130.1(4) . . ?
O002 C00L C00Z 136.5(4) . . ?
C00H C00L C00Z 93.3(4) . . ?
O006 C00M C00W 136.7(4) . . ?
O006 C00M C010 135.4(4) . . ?
C00W C00M C010 87.9(3) . . ?
N00E C00N C00K 112.3(3) . . ?
N00E C00N H00C 109.1 . . ?
N00E C00N H00D 109.1 . . ?
C00K C00N H00C 109.1 . . ?
C00K C00N H00D 109.1 . . ?
H00C C00N H00D 107.9 . . ?
H00H C00O H00I 107.6 . . ?
C00Q C00O H00H 108.6 . . ?
C00Q C00O H00I 108.6 . . ?
C00X C00O H00H 108.6 . . ?
C00X C00O H00I 108.6 . . ?
C00X C00O C00Q 114.5(3) . . ?
O007 C00P C00U 135.4(4) . . ?
O007 C00P C014 137.0(4) . . ?
C014 C00P C00U 87.5(3) . . ?
N00F C00Q C00O 112.6(3) . . ?
N00F C00Q H00J 109.1 . . ?
N00F C00Q H00K 109.1 . . ?
C00O C00Q H00J 109.1 . . ?
C00O C00Q H00K 109.1 . . ?
H00J C00Q H00K 107.8 . . ?
N00F C00R C00U 134.0(4) . . ?
N00F C00R C014 136.1(4) . . ?
C014 C00R C00U 89.8(3) . . ?
N00E C00S C00T 133.3(4) . . ?
N00E C00S C00V 136.5(4) . . ?
C00V C00S C00T 90.2(3) . . ?
O00C C00T C00J 135.6(4) . . ?
O00C C00T C00S 135.6(4) . . ?
O00C C00T C00V 178.9(4) . . ?
C00J C00T C00V 45.3(2) . . ?
C00S C00T C00J 88.8(3) . . ?
C00S C00T C00V 43.6(2) . . ?
O00A C00U C00P 136.9(4) . . ?
O00A C00U C00R 134.2(4) . . ?
C00R C00U C00P 88.9(3) . . ?
O005 C00V C00J 135.4(3) . . ?
O005 C00V C00S 130.4(4) . . ?
O005 C00V C00T 176.6(3) . . ?
C00J C00V C00T 47.9(2) . . ?
C00S C00V C00J 94.2(4) . . ?
C00S C00V C00T 46.2(2) . . ?
O001 C00W C00I 130.5(4) . . ?
O001 C00W C00M 136.9(4) . . ?
C00I C00W C00M 92.5(3) . . ?
N00G C00X C00O 112.2(3) . . ?
N00G C00X H00L 109.2 . . ?
N00G C00X H00M 109.2 . . ?
C00O C00X H00L 109.2 . . ?
C00O C00X H00M 109.2 . . ?
H00L C00X H00M 107.9 . . ?
N00D C00Y H00E 109.5 . . ?
N00D C00Y H00F 109.5 . . ?
N00D C00Y H00G 109.5 . . ?
H00E C00Y H00F 109.5 . . ?
H00E C00Y H00G 109.5 . . ?
H00F C00Y H00G 109.5 . . ?
O004 C00Z C00L 136.9(4) . . ?
O004 C00Z C013 134.9(4) . . ?
C00L C00Z C013 88.1(3) . . ?
O008 C010 C00I 135.6(4) . . ?
O008 C010 C00M 135.8(4) . . ?
C00I C010 C00M 88.6(3) . . ?
N00G C011 H01L 109.5 . . ?
N00G C011 H01M 109.5 . . ?
N00G C011 H01N 109.5 . . ?
H01L C011 H01M 109.5 . . ?
H01L C011 H01N 109.5 . . ?
H01M C011 H01N 109.5 . . ?
N00D C012 C00K 112.3(3) . . ?
N00D C012 H01A 109.1 . . ?
N00D C012 H01B 109.1 . . ?
C00K C012 H01A 109.1 . . ?
C00K C012 H01B 109.1 . . ?
H01A C012 H01B 107.9 . . ?
O009 C013 C00H 135.3(4) . . ?
O009 C013 C00Z 136.3(4) . . ?
C00H C013 C00Z 88.4(3) . . ?
O00B C014 C00P 135.5(4) . . ?
O00B C014 C00R 130.7(4) . . ?
C00R C014 C00P 93.7(4) . . ?
N00F C015 H01O 109.5 . . ?
N00F C015 H01P 109.5 . . ?
N00F C015 H01Q 109.5 . . ?
H01O C015 H01P 109.5 . . ?
H01O C015 H01Q 109.5 . . ?
H01P C015 H01Q 109.5 . . ?
O001 C016 H01C 109.5 . . ?
O001 C016 H01D 109.5 . . ?
O001 C016 H01E 109.5 . . ?
H01C C016 H01D 109.5 . . ?
H01C C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
N00E C017 H01F 109.5 . . ?
N00E C017 H01G 109.5 . . ?
N00E C017 H01H 109.5 . . ?
H01F C017 H01G 109.5 . . ?
H01F C017 H01H 109.5 . . ?
H01G C017 H01H 109.5 . . ?
O002 C018 H01R 109.5 . . ?
O002 C018 H01S 109.5 . . ?
O002 C018 H01T 109.5 . . ?
H01R C018 H01S 109.5 . . ?
H01R C018 H01T 109.5 . . ?
H01S C018 H01T 109.5 . . ?
O005 C019 H01I 109.5 . . ?
O005 C019 H01J 109.5 . . ?
O005 C019 H01K 109.5 . . ?
H01I C019 H01J 109.5 . . ?
H01I C019 H01K 109.5 . . ?
H01J C019 H01K 109.5 . . ?
O00B C01A H01U 109.5 . . ?
O00B C01A H01V 109.5 . . ?
O00B C01A H01W 109.5 . . ?
H01U C01A H01V 109.5 . . ?
H01U C01A H01W 109.5 . . ?
H01V C01A H01W 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O002 C00L C00Z O004 1.0(9) . . . . ?
O002 C00L C00Z C013 -179.8(5) . . . . ?
O003 C00J C00T O00C -1.8(9) . . . . ?
O003 C00J C00T C00S 179.0(5) . . . . ?
O003 C00J C00T C00V 179.0(6) . . . . ?
O003 C00J C00V O005 0.3(9) . . . . ?
O003 C00J C00V C00S -178.9(5) . . . . ?
O003 C00J C00V C00T -179.0(6) . . . . ?
O004 C00Z C013 O009 0.2(9) . . . . ?
O004 C00Z C013 C00H 179.8(5) . . . . ?
O006 C00M C00W O001 0.7(9) . . . . ?
O006 C00M C00W C00I 179.3(5) . . . . ?
O006 C00M C010 O008 -1.1(8) . . . . ?
O006 C00M C010 C00I -179.3(5) . . . . ?
O007 C00P C00U O00A 0.4(9) . . . . ?
O007 C00P C00U C00R -178.8(5) . . . . ?
O007 C00P C014 O00B -0.7(9) . . . . ?
O007 C00P C014 C00R 178.7(5) . . . . ?
N00D C00I C00W O001 -0.8(8) . . . . ?
N00D C00I C00W C00M -179.5(4) . . . . ?
N00D C00I C010 O008 1.3(8) . . . . ?
N00D C00I C010 C00M 179.5(4) . . . . ?
N00E C00S C00T O00C 1.2(8) . . . . ?
N00E C00S C00T C00J -179.6(4) . . . . ?
N00E C00S C00T C00V -179.6(6) . . . . ?
N00E C00S C00V O005 0.2(8) . . . . ?
N00E C00S C00V C00J 179.6(5) . . . . ?
N00E C00S C00V C00T 179.6(6) . . . . ?
N00F C00R C00U O00A 0.8(8) . . . . ?
N00F C00R C00U C00P -179.9(4) . . . . ?
N00F C00R C014 O00B -0.6(8) . . . . ?
N00F C00R C014 C00P 179.9(5) . . . . ?
N00G C00H C00L O002 0.1(8) . . . . ?
N00G C00H C00L C00Z -179.2(5) . . . . ?
N00G C00H C013 O009 -1.2(8) . . . . ?
N00G C00H C013 C00Z 179.2(4) . . . . ?
C00H N00G C00X C00O 124.2(4) . . . . ?
C00H C00L C00Z O004 -179.8(5) . . . . ?
C00H C00L C00Z C013 -0.6(3) . . . . ?
C00I N00D C012 C00K -123.6(4) . . . . ?
C00L C00H C013 O009 179.1(5) . . . . ?
C00L C00H C013 C00Z -0.6(3) . . . . ?
C00L C00Z C013 O009 -179.1(5) . . . . ?
C00L C00Z C013 C00H 0.5(3) . . . . ?
C00N N00E C00S C00T -1.4(6) . . . . ?
C00N N00E C00S C00V 179.1(4) . . . . ?
C00N C00K C012 N00D 65.0(4) . . . . ?
C00Q N00F C00R C00U -0.8(7) . . . . ?
C00Q N00F C00R C014 179.4(4) . . . . ?
C00Q C00O C00X N00G -63.3(5) . . . . ?
C00R N00F C00Q C00O 124.3(4) . . . . ?
C00S N00E C00N C00K -123.4(4) . . . . ?
C00T C00J C00V O005 179.3(5) . . . . ?
C00T C00J C00V C00S 0.1(3) . . . . ?
C00T C00S C00V O005 -179.4(4) . . . . ?
C00T C00S C00V C00J -0.1(3) . . . . ?
C00U C00P C014 O00B -179.5(5) . . . . ?
C00U C00P C014 C00R 0.0(3) . . . . ?
C00U C00R C014 O00B 179.5(5) . . . . ?
C00U C00R C014 C00P 0.0(3) . . . . ?
C00V C00J C00T O00C 179.2(5) . . . . ?
C00V C00J C00T C00S -0.1(3) . . . . ?
C00V C00S C00T O00C -179.2(5) . . . . ?
C00V C00S C00T C00J 0.1(3) . . . . ?
C00W C00I C010 O008 -179.0(5) . . . . ?
C00W C00I C010 C00M -0.7(3) . . . . ?
C00W C00M C010 O008 179.0(5) . . . . ?
C00W C00M C010 C00I 0.7(3) . . . . ?
C00X N00G C00H C00L -0.9(7) . . . . ?
C00X N00G C00H C013 179.4(4) . . . . ?
C00X C00O C00Q N00F -65.1(5) . . . . ?
C00Y N00D C00I C00W 174.5(4) . . . . ?
C00Y N00D C00I C010 -5.8(6) . . . . ?
C00Y N00D C012 C00K 61.2(4) . . . . ?
C010 C00I C00W O001 179.5(4) . . . . ?
C010 C00I C00W C00M 0.8(3) . . . . ?
C010 C00M C00W O001 -179.3(5) . . . . ?
C010 C00M C00W C00I -0.8(3) . . . . ?
C011 N00G C00H C00L -176.7(4) . . . . ?
C011 N00G C00H C013 3.6(6) . . . . ?
C011 N00G C00X C00O -59.8(5) . . . . ?
C012 N00D C00I C00W -0.6(7) . . . . ?
C012 N00D C00I C010 179.0(4) . . . . ?
C012 C00K C00N N00E 64.4(5) . . . . ?
C013 C00H C00L O002 179.9(4) . . . . ?
C013 C00H C00L C00Z 0.6(3) . . . . ?
C014 C00P C00U O00A 179.3(5) . . . . ?
C014 C00P C00U C00R 0.0(3) . . . . ?
C014 C00R C00U O00A -179.3(5) . . . . ?
C014 C00R C00U C00P 0.0(3) . . . . ?
C015 N00F C00Q C00O -64.1(4) . . . . ?
C015 N00F C00R C00U -172.1(4) . . . . ?
C015 N00F C00R C014 8.1(7) . . . . ?
C016 O001 C00W C00I -179.7(4) . . . . ?
C016 O001 C00W C00M -1.6(6) . . . . ?
C017 N00E C00N C00K 62.4(5) . . . . ?
C017 N00E C00S C00T 172.6(4) . . . . ?
C017 N00E C00S C00V -6.9(7) . . . . ?
C018 O002 C00L C00H 179.3(4) . . . . ?
C018 O002 C00L C00Z -1.8(6) . . . . ?
C019 O005 C00V C00J 6.6(6) . . . . ?
C019 O005 C00V C00S -174.4(4) . . . . ?
C01A O00B C014 C00P -6.3(7) . . . . ?
C01A O00B C014 C00R 174.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/ACN'
